6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide

C26H29N9O3S — CID 118440467

IUPAC6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O3S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)39(37,38)27-3/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyRCPHQXYXHNNIRI-HNNXBMFYSA-N
MW547.65 g/mol
LogP2.72
Rot. Bonds9

About 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide

6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide (PubChem CID 118440467) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide
PubChem CID118440467
Molecular FormulaC26H29N9O3S
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC Name6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O3S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)39(37,38)27-3/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyRCPHQXYXHNNIRI-HNNXBMFYSA-N
XLogP2.72
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide (CID 118440467) is 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is RCPHQXYXHNNIRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)39(37,38)27-3/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide?
6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 547.65 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 118440467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).